GENERAL INFO

Title: 000249016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9ClN2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -991.420443565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5678 2.5573 -0.0077 7.0481

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8801 -81.5782 -76.8865 7.0335 -0.0087 0.0105

JOB |

Energies

Energy Value Units
SCF Done: -991.420439527 Eh
Zero-point correction 0.156878 Eh
Thermal correction to Energy 0.169044 Eh
Thermal correction to Enthalpy 0.169988 Eh
Thermal correction to Gibbs Free Energy 0.116751 Eh
Sum of electronic and zero-point Energies -991.263562 Eh
Sum of electronic and thermal Energies -991.251396 Eh
Sum of electronic and thermal Enthalpies -991.250452 Eh
Sum of electronic and thermal Free Energies -991.303689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5893 2.5012 0.0001 7.0481

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6694 -81.3005 -76.8864 -6.2155 -0.0003 -0.0002

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